return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1506603     -342.5138543     0.3631940     0.0000000 342.5138543
cm-1   2810.8     2833.7     -23.0      
eV -9310.393 0.348 -9310.044 -9320.276 0.351 -9319.925 9.883 -0.003 9.880 0.000 9320.276
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).